methyl 5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C16H16ClN3O4 — CID 50950513

IUPACmethyl 5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCN(C(=O)Cc1ccc(O)c(Cl)c1)C2
InChIInChI=1S/C16H16ClN3O4/c1-24-16(23)13-8-11-9-19(4-5-20(11)18-13)15(22)7-10-2-3-14(21)12(17)6-10/h2-3,6,8,21H,4-5,7,9H2,1H3
InChIKeyLQSRBJOQZRSFDQ-UHFFFAOYSA-N
MW349.77 g/mol
LogP1.61
Rot. Bonds3

About methyl 5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate

methyl 5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 50950513) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is methyl 5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID50950513
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Namemethyl 5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCN(C(=O)Cc1ccc(O)c(Cl)c1)C2
InChIInChI=1S/C16H16ClN3O4/c1-24-16(23)13-8-11-9-19(4-5-20(11)18-13)15(22)7-10-2-3-14(21)12(17)6-10/h2-3,6,8,21H,4-5,7,9H2,1H3
InChIKeyLQSRBJOQZRSFDQ-UHFFFAOYSA-N
XLogP1.61
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 50950513) is methyl 5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate is COC(=O)c1cc2n(n1)CCN(C(=O)Cc1ccc(O)c(Cl)c1)C2.
What is the InChIKey of methyl 5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is LQSRBJOQZRSFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4/c1-24-16(23)13-8-11-9-19(4-5-20(11)18-13)15(22)7-10-2-3-14(21)12(17)6-10/h2-3,6,8,21H,4-5,7,9H2,1H3.
What are the key properties of methyl 5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
methyl 5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 349.77 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(3-chloro-4-hydroxyphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 50950513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).